CAREER: Integrated Study of Benzene Combustion by Quantum Mechanical Calculation, Detailed Kinetic Modeling, and Optimization

职业：通过量子力学计算、详细的动力学建模和优化综合研究苯燃烧

• 批准号: 9874768
• 负责人: Hai Wang
• 金额: $ 21万
• 依托单位: University of Delaware
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1999
• 资助国家: 美国
• 起止时间: 1999-07-01 至 2005-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9874768&HistoricalAwards=false
• 关键词: CAREER; Integrated; Study; Benzene; Combustion; CAREER; Integrated; Study; Benzene; Combustion

The research emphases of this program are understanding of the fundamental reaction mechanism of aromatics combustion under variable pressures, developing detailed kinetic models of benzene combustion at high pressures, and developing new and robust approaches to kinetic models. The studies consist of quantum- mechanical calculations to estimate thermochemical properties of intermediate species in aromatics oxidation and to study potential-energy surfaces and reaction pathways involved in one-ring aromatics oxidation; Rice-Ramsperger-Kassel-Marcus (RRKM) calculations to analyze reaction pathways and estimate the temperature and pressure dependence of unimolecular and chemically activated reactions relevant to benzene oxidation; detailed kinetic modeling studies; and systematic optimization of a kinetic model using solution mapping techniques.The education program is an integral part of an institution-wide reform of undergraduate education and includes introducing small, well-formulated research and design projects into a junior-year thermo- dynamics course that cover topics in HVAC and combustion; experimenting with a new curriculum that introduces selected chemistry topics in an effective manner to mechanical-engineering students whose interest are cross-disciplinary, including emerging areas such as pollution prevention, biomechanics, and materials; and reaching out to local-area, including inner-city, school children.

该计划的研究重点是对可变压力下芳香族燃烧的基本反应机制的理解，在高压下开发详细的苯燃烧动力学模型，并开发了动力学模型的新方法。 该研究包括量子机械计算，以估算芳香族剂中中间物种的热化学特性，并研究参与单形芳香族剂氧化的潜在能能表面和反应途径；稻米 - ramsperger-kassel-marcus（RRKM）计算，以分析反应途径并估计与苯氧化相关的单分子和化学激活反应的温度和压力依赖性；详细的动力学建模研究；以及使用解决方案映射技术对动力学模型进行系统的优化。教育计划是本科教育范围内的机构改革的组成部分，包括将小型，成型的研究和设计项目介绍到涵盖HVAC和燃烧中主题的初级热力学课程中；尝试一项新课程，该课程以有效的方式介绍了精选的化学主题，以跨学科感兴趣的机械工程学生，包括诸如预防污染，生物力学和材料等新兴领域；并与包括市中心的儿童在内的地方地区接触。